2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid

C15H15NO5S — CID 154082367

IUPAC2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
SMILESCOCc1c(C(=O)OCc2ccccc2)sc(N)c1C(=O)O
InChIInChI=1S/C15H15NO5S/c1-20-8-10-11(14(17)18)13(16)22-12(10)15(19)21-7-9-5-3-2-4-6-9/h2-6H,7-8,16H2,1H3,(H,17,18)
InChIKeyYTFIFNMOPFHQJU-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.53
Rot. Bonds6

About 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid

2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid (PubChem CID 154082367) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
PubChem CID154082367
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
SMILESCOCc1c(C(=O)OCc2ccccc2)sc(N)c1C(=O)O
InChIInChI=1S/C15H15NO5S/c1-20-8-10-11(14(17)18)13(16)22-12(10)15(19)21-7-9-5-3-2-4-6-9/h2-6H,7-8,16H2,1H3,(H,17,18)
InChIKeyYTFIFNMOPFHQJU-UHFFFAOYSA-N
XLogP2.53
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
benzyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 71614908
dibenzyl 3-(methoxymethyl)-5,7-dioxofuro[3,4-b]pyridine-2,4-dicarboxylate
CID 134270722
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
tert-butyl 2-amino-5-formyl-4-methylthiophene-3-carboxylate;methoxymethylbenzene
CID 142259310

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid?
The IUPAC name of 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid (CID 154082367) is 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid is COCc1c(C(=O)OCc2ccccc2)sc(N)c1C(=O)O.
What is the InChIKey of 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid?
The InChIKey is YTFIFNMOPFHQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-20-8-10-11(14(17)18)13(16)22-12(10)15(19)21-7-9-5-3-2-4-6-9/h2-6H,7-8,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid?
2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid is sourced from PubChem (CID 154082367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).